{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.821359 0.5 0.112704 ] [ 0.34865 0 0.456014 ] [ 0.981635 0 0.336437 ] [ 0.834462 0.5 0.774585 ] [ 0.163172 0.5 0.195834 ] [ 0.156125 0.5 0.900448 ] [ 0.646078 0 0.567911 ] [ 0.321359 0 0.112704 ] [ 0.84865 0.5 0.456014 ] [ 0.481635 0.5 0.336437 ] [ 0.334462 0 0.774585 ] [ 0.663172 0 0.195834 ] [ 0.656125 0 0.900448 ] [ 0.146078 0.5 0.567911 ] [ 0.164978 0 0.235969 ] [ 0.184455 0 0.887183 ] [ 0.668901 0.5 0.551553 ] [ 0.311764 0.5 0.437631 ] [ 0.840603 0 0.10267 ] [ 0.99599 0.5 0.677494 ] [ 0.988419 0.5 0.991211 ] [ 0.004218 0.5 0.322819 ] [ 0.664978 0.5 0.235969 ] [ 0.684455 0.5 0.887183 ] [ 0.168901 0 0.551553 ] [ 0.811764 0 0.437631 ] [ 0.340603 0.5 0.10267 ] [ 0.49599 0 0.677494 ] [ 0.488419 0 0.991211 ] [ 0.504218 0 0.322819 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.5652858 "source-unit" "angstrom" } "b" { "source-value" 4.09499434 "source-unit" "angstrom" } "c" { "source-value" 8.96204086 "source-unit" "angstrom" } "beta" { "source-value" 109.23436893 "source-unit" "degree" } }